4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile

C47H40F3N3 — CID 159441695

IUPAC4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)c(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)cc1C#N
InChIInChI=1S/C47H40F3N3/c1-28-13-12-16-37(47(48,49)50)44(28)36-26-43(53-39-18-11-9-15-33(39)35-22-20-31(25-41(35)53)46(5,6)7)42(23-29(36)27-51)52-38-17-10-8-14-32(38)34-21-19-30(24-40(34)52)45(2,3)4/h8-26H,1-7H3
InChIKeyPNOBMGDATHVRGL-UHFFFAOYSA-N
MW703.85 g/mol
LogP13.34
Rot. Bonds3

About 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile

4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 159441695) has the molecular formula C47H40F3N3 and a molecular weight of 703.85 g/mol. Its IUPAC name is 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID159441695
Molecular FormulaC47H40F3N3
Molecular Weight703.85 g/mol
Exact Mass703.32
IUPAC Name4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)c(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)cc1C#N
InChIInChI=1S/C47H40F3N3/c1-28-13-12-16-37(47(48,49)50)44(28)36-26-43(53-39-18-11-9-15-33(39)35-22-20-31(25-41(35)53)46(5,6)7)42(23-29(36)27-51)52-38-17-10-8-14-32(38)34-21-19-30(24-40(34)52)45(2,3)4/h8-26H,1-7H3
InChIKeyPNOBMGDATHVRGL-UHFFFAOYSA-N
XLogP13.34
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis(2-methylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2-methyl-9-[4-(2-methylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 161271850
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 137393375
2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392860
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
CID 146238034
2-[2-isocyano-6-(trifluoromethyl)phenyl]-4,5-bis(4-methylcarbazol-9-yl)benzonitrile
CID 159191163
2,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386425
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 160830906
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole
CID 160821104
2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217500
4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295751

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (CID 159441695) is 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)c(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)cc1C#N.
What is the InChIKey of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PNOBMGDATHVRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F3N3/c1-28-13-12-16-37(47(48,49)50)44(28)36-26-43(53-39-18-11-9-15-33(39)35-22-20-31(25-41(35)53)46(5,6)7)42(23-29(36)27-51)52-38-17-10-8-14-32(38)34-21-19-30(24-40(34)52)45(2,3)4/h8-26H,1-7H3.
What are the key properties of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 703.85 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 159441695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).